3-(3,4-Dihydroxy-5-methoxyphenyl)propyl 3-(3,4-dihydroxyphenyl)acrylate

Details

• Internal ID: d064da6a-ffe6-45b0-95f0-78e73ebcaaff
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 3-(3,4-dihydroxy-5-methoxyphenyl)propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)O)CCCOC(=O)C=CC2=CC(=C(C=C2)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)O)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
• InChI: InChI=1S/C19H20O7/c1-25-17-11-13(10-16(22)19(17)24)3-2-8-26-18(23)7-5-12-4-6-14(20)15(21)9-12/h4-7,9-11,20-22,24H,2-3,8H2,1H3/b7-5+
• InChI Key: RJMZYDWFEAALOW-FNORWQNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.90

Synonyms

• CHEMBL1991691
• DTXSID401117298
• 3-(3,4-Dihydroxy-5-methoxyphenyl)propyl 3-(3,4-dihydroxyphenyl)acrylate
• NSC-666854
• 132473-96-2
• 3-(3,4-dihydroxy-5-methoxy-phenyl)propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 3-(3,4-dihydroxy-5-methoxyphenyl)propyl ester, (E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL3194	P02766	Transthyretin	96.87%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.46%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.15%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.34%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.09%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.03%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.08%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.77%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.43%	91.49%

Plants that contains it

• Relhania fruticosa

Cross-Links

• PubChem: 5468266
• LOTUS: LTS0080620
• wikiData: Q105237599